Final Magnetic Moment0.308 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingNM |
Formation Energy / Atom-0.580 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.013 eVThe energy of decomposition of this material into the set of most stable materials at this chemical composition, in eV/atom. Stability is tested against all potential chemical combinations that result in the material's composition. For example, a Co2O3 structure would be tested for decomposition against other Co2O3 structures, against Co and O2 mixtures, and against CoO and O2 mixtures. |
Density9.92 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToAu2O3 + Au + PdO |
Band Gap0.000 eVIn general, band gaps computed with common exchange-correlation functionals such as the LDA and GGA are severely underestimated. Typically the disagreement is reported to be ~50% in the literature. Some internal testing by the Materials Project supports these statements; typically, we find that band gaps are underestimated by ~40%. We additionally find that several known insulators are predicted to be metallic. |
Hermann MauguinR3m [166] |
Hall-R 3 2" |
Point Group3m |
Crystal Systemtrigonal |
Calculated powder diffraction pattern; note that peak spacings may be affected due to inaccuracies in calculated cell volume, which is typically overestimated on average by 3% (+/- 6%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
Apply Gaussian smoothing:
Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 172.8 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 227.4 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 109.1 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 254.7 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 127.3 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 163.7 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 272.9 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 291.0 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 9.1 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 136.4 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 91.0 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 91.0 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 180.1 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 172.8 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 63.7 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 200.1 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 318.3 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 281.9 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 120.0 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 154.6 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 291.0 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 281.9 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 91.0 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 218.3 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 218.3 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 54.6 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 318.3 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 145.5 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 318.3 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 191.0 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 291.0 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 54.6 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 63.7 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 163.7 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 180.1 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 172.8 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 81.9 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 180.1 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 27.3 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 63.7 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 318.3 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 163.7 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 318.3 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 81.9 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 163.7 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 27.3 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 318.3 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 191.0 |
YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 327.4 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 218.3 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
111 | 128 | 140 | 3 | 0 | 0 |
128 | 111 | 140 | -3 | 0 | 0 |
140 | 140 | 269 | 0 | 0 | 0 |
3 | -3 | 0 | 25 | 0 | 0 |
0 | 0 | 0 | 0 | 25 | 3 |
0 | 0 | 0 | 0 | 3 | -9 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
-22.7 | 33.6 | -5.7 | 6.4 | 0 | 0 |
33.6 | -22.7 | -5.7 | -6.4 | 0 | 0 |
-5.7 | -5.7 | 9.6 | 0 | 0 | 0 |
6.4 | -6.4 | 0 | 39.2 | 0 | 0 |
0 | 0 | 0 | 0 | 39.2 | 12.9 |
0 | 0 | 0 | 0 | 12.9 | -112.7 |
Shear Modulus GV14 GPa |
Bulk Modulus KV145 GPa |
Shear Modulus GR-45 GPa |
Bulk Modulus KR115 GPa |
Shear Modulus GVRH-16 GPa |
Bulk Modulus KVRH130 GPa |
Elastic Anisotropy-6.25 |
Poisson's Ratio0.56 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Pd Au O |
Final Energy/Atom-4.8166 eV |
Corrected Energy-20.6709 eV
-20.6709 eV = -19.2663 eV (uncorrected energy) - 1.4046 eV (MP Anion Correction)
|
Displaying lattice parameters for primitive cell; note that calculated cell volumes are typically overestimated on average by 3% (+/- 6%). Note the primitive cell may appear less symmetric than the conventional cell representation (see "Structure Type" selector below the 3d structure)